methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate

C22H26N2O2 — CID 14148506

IUPACmethyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2nc(CC(C)C)cnc2CC(C)C)cc1
InChIInChI=1S/C22H26N2O2/c1-15(2)12-19-14-23-21(13-16(3)4)20(24-19)11-8-17-6-9-18(10-7-17)22(25)26-5/h6-7,9-10,14-16H,12-13H2,1-5H3
InChIKeyZOFKMGHTWGHWKL-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.06
Rot. Bonds5

About methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate

methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate (PubChem CID 14148506) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate
PubChem CID14148506
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Namemethyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2nc(CC(C)C)cnc2CC(C)C)cc1
InChIInChI=1S/C22H26N2O2/c1-15(2)12-19-14-23-21(13-16(3)4)20(24-19)11-8-17-6-9-18(10-7-17)22(25)26-5/h6-7,9-10,14-16H,12-13H2,1-5H3
InChIKeyZOFKMGHTWGHWKL-UHFFFAOYSA-N
XLogP4.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 67068299
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CID 162416896
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 4-(4-methoxy-3-methylbut-1-ynyl)benzoate
CID 171072326
methyl 4-[(5R,6S)-6-(6-chloro-3-pyridinyl)-5-methylhept-1-ynyl]benzoate
CID 88542691
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 139125287
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate (CID 14148506) is methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2nc(CC(C)C)cnc2CC(C)C)cc1.
What is the InChIKey of methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate?
The InChIKey is ZOFKMGHTWGHWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15(2)12-19-14-23-21(13-16(3)4)20(24-19)11-8-17-6-9-18(10-7-17)22(25)26-5/h6-7,9-10,14-16H,12-13H2,1-5H3.
What are the key properties of methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate?
methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate has a molecular weight of 350.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3,6-bis(2-methylpropyl)pyrazin-2-yl]ethynyl]benzoate is sourced from PubChem (CID 14148506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).